CCL:G: tdft Ir



 Sent to CCL by: "Enrico  D Ortenzio" [enrico.dortenzio:_:hotmail.it]
 now i get this:
  Entering Link 1 = C:\G03W\l1.exe PID=      2384.
  Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
                   All Rights Reserved.
  This is the Gaussian(R) 03 program.  It is based on the
  the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
  the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
  the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
  the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
  the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
  the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
  University), and the Gaussian 82(TM) system (copyright 1983,
  Carnegie Mellon University). Gaussian is a federally registered
  trademark of Gaussian, Inc.
  This software contains proprietary and confidential information,
  including trade secrets, belonging to Gaussian, Inc.
  This software is provided under written license and may be
  used, copied, transmitted, or stored only in accord with that
  written license.
  The following legend is applicable only to US Government
  contracts under DFARS:
                     RESTRICTED RIGHTS LEGEND
  Use, duplication or disclosure by the US Government is subject
  to restrictions as set forth in subparagraph (c)(1)(ii) of the
  Rights in Technical Data and Computer Software clause at DFARS
  252.227-7013.
  Gaussian, Inc.
  Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  The following legend is applicable only to US Government
  contracts under FAR:
                     RESTRICTED RIGHTS LEGEND
  Use, reproduction and disclosure by the US Government is subject
  to restrictions as set forth in subparagraph (c) of the
  Commercial Computer Software - Restricted Rights clause at FAR
  52.227-19.
  Gaussian, Inc.
  Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
  ---------------------------------------------------------------
  Warning -- This program may not be used in any manner that
  competes with the business of Gaussian, Inc. or will provide
  assistance to any competitor of Gaussian, Inc.  The licensee
  of this program is prohibited from giving any competitor of
  Gaussian, Inc. access to this program.  By using this program,
  the user acknowledges that Gaussian, Inc. is engaged in the
  business of creating and licensing software in the field of
  computational chemistry and represents and warrants to the
  licensee that it is not a competitor of Gaussian, Inc. and that
  it will not use this program in any manner prohibited above.
  ---------------------------------------------------------------
  Cite this work as:
  Gaussian 03, Revision B.01,
  M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
  M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
  K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
  V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
  G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
  R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
  H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
  C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
  A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
  K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
  V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
  O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
  J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
  J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
  I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
  C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
  B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
  Gaussian, Inc., Pittsburgh PA, 2003.
  *********************************************
  Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
                   31-Dec-2011
  *********************************************
  %chk=C:\Users\Enrico D\Desktop\Ir(ppy)3 testgrd.chk
  Default route:  MaxDisk=4gb
  ----------------------------------------------------------------------
  # td rb3lyp/gen geom=connectivity gfinput integral=grid=ultrafine iop(
  6/7=3) pseudo=read scf=tight
  ----------------------------------------------------------------------
  1/38=1,57=2/1;
  2/17=6,18=5,40=1/2;
  3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5,75=5/1,2,8,3;
  4/7=1/1;
  5/5=2,32=2,38=5/2;
  8/6=1,10=1,27=536870912/1;
  9/27=536870912,42=1/14;
  6/7=3,8=2,9=2,10=2/1;
  99/5=1,9=1/99;
  -------------------
  Title Card Required
  -------------------
  Symbolic Z-matrix:
  Charge =  0 Multiplicity = 1
  C                    -3.99266  -2.99027   0.
  C                    -4.15443  -1.64631   0.
  C                    -2.90701  -0.75239   0.
  C                    -1.66855  -1.2372    0.
  C                    -1.48221  -2.76747   0.
  C                    -2.56861  -3.58646   0.
  C                    -2.91864   0.71553   0.
  C                    -4.02407   1.49013   0.
  C                    -3.83552   3.01035   0.
  C                    -2.57417   3.4998    0.
  C                    -1.37728   2.52137   0.
  N                    -1.57402   1.23462   0.
  C                    -1.49501  -2.45334   0.
  C                    -1.65551   2.66745   0.
  N                    -0.28224  -1.98033   0.
  C                     0.8396   -2.88526   0.
  C                     0.72154  -4.2298    0.
  C                    -0.68921  -4.82667   0.
  C                    -1.74382  -3.97912   0.
  C                    -1.82165   4.01778   0.
  C                    -0.59338   4.95304   0.
  C                     0.65147   4.42122   0.
  C                     0.80198   2.89388   0.
  C                    -0.23711   2.06373   0.
  C                     2.10506  -2.14137   0.
  C                     2.07903   2.16985   0.
  C                     3.3026    2.7397    0.
  C                     4.52478   1.81616   0.
  C                     4.31789   0.4791    0.
  C                     2.87206  -0.06808   0.
  N                     1.85616   0.74582   0.
  C                     3.13794   0.09991   0.
  C                     1.90576  -0.82644   0.
  C                     4.39038  -0.43157   0.
  C                     4.58598  -1.96295   0.
  C                     3.50288  -2.7749    0.
  Ir                    0.        0.00006   0.
  H                    -4.84634  -3.63531   0.
  H                    -5.13378  -1.21529   0.
  H                    -0.49743  -3.18594   0.
  H                    -2.4355   -4.64817   0.
  H                    -5.00193   1.05573   0.
  H                    -4.67947   3.66809   0.
  H                    -2.40628   4.55654   0.
  H                    -0.3785    2.90519   0.
  H                    -2.32683  -1.78031   0.
  H                    -2.51026   2.02381   0.
  H                     1.58672  -4.85936   0.
  H                    -0.83677  -5.88643   0.
  H                    -2.74291  -4.36217   0.
  H                    -2.8077    4.43327   0.
  H                    -0.72527   6.01487   0.
  H                     1.51436   5.05394   0.
  H                     3.41544   3.80373   0.
  H                     5.5164    2.21807   0.
  H                     5.14905  -0.19476   0.
  H                     2.70496  -1.12495   0.
  H                     3.00808   1.162     0.
  H                     5.24334   0.21448   0.
  H                     5.57142  -2.37983   0.
  H                     3.61918  -3.83857   0.
  Stoichiometry    C33H24IrN3
  Framework group  CS[SG(C33H24IrN3)]
  Deg. of freedom   119
  Full point group                 CS      NOp   2
  Largest Abelian subgroup         CS      NOp   2
  Largest concise Abelian subgroup C1      NOp   1
                          Standard orientation:
  ---------------------------------------------------------------------
  Center     Atomic     Atomic              Coordinates (Angstroms)
  Number     Number      Type              X           Y           Z
  ---------------------------------------------------------------------
     1          6             0       -3.997490   -2.983803    0.000000
     2          6             0       -4.157090   -1.639585    0.000000
     3          6             0       -2.908226   -0.747684    0.000000
     4          6             0       -1.670551   -1.234494    0.000000
     5          6             0       -1.486683   -2.765062    0.000000
     6          6             0       -2.574413   -3.582298    0.000000
     7          6             0       -2.917482    0.720252    0.000000
     8          6             0       -4.021649    1.496646    0.000000
     9          6             0       -3.830639    3.016552    0.000000
    10          6             0       -2.568505    3.503964    0.000000
    11          6             0       -1.373194    2.523600    0.000000
    12          7             0       -1.572016    1.237163    0.000000
    13          6             0       -1.498980   -2.450917    0.000000
    14          6             0       -1.651187    2.670126    0.000000
    15          7             0       -0.285447   -1.979867    0.000000
    16          6             0        0.834930   -2.886611    0.000000
    17          6             0        0.714690   -4.230960    0.000000
    18          6             0       -0.697022   -4.825551    0.000000
    19          6             0       -1.750260   -3.976293    0.000000
    20          6             0       -1.815147    4.020725    0.000000
    21          6             0       -0.585363    4.953998    0.000000
    22          6             0        0.658627    4.420156    0.000000
    23          6             0        0.806666    2.892573    0.000000
    24          6             0       -0.233765    2.064108    0.000000
    25          6             0        2.101593   -2.144776    0.000000
    26          6             0        2.082536    2.166477    0.000000
    27          6             0        3.307033    2.734345    0.000000
    28          6             0        4.527714    1.808832    0.000000
    29          6             0        4.318662    0.472106    0.000000
    30          6             0        2.871945   -0.072733    0.000000
    31          7             0        1.857361    0.742809    0.000000
    32          6             0        3.138093    0.094832    0.000000
    33          6             0        1.904421   -0.829525    0.000000
    34          6             0        4.389675   -0.438677    0.000000
    35          6             0        4.582799   -1.970368    0.000000
    36          6             0        3.498386   -2.780568    0.000000
    37         77             0        0.000000    0.000056    0.000000
    38          1             0       -4.852216   -3.627456    0.000000
    39          1             0       -5.135741   -1.206980    0.000000
    40          1             0       -0.502584   -3.185135    0.000000
    41          1             0       -2.443017   -4.644219    0.000000
    42          1             0       -5.000216    1.063829    0.000000
    43          1             0       -4.673523    3.675663    0.000000
    44          1             0       -2.398902    4.560431    0.000000
    45          1             0       -0.373799    2.905798    0.000000
    46          1             0       -2.329713   -1.776545    0.000000
    47          1             0       -2.506979    2.027870    0.000000
    48          1             0        1.578850   -4.861923    0.000000
    49          1             0       -0.846294   -5.885070    0.000000
    50          1             0       -2.749970   -4.357725    0.000000
    51          1             0       -2.800519    4.437813    0.000000
    52          1             0       -0.715528    6.016039    0.000000
    53          1             0        1.522542    5.051478    0.000000
    54          1             0        3.421591    3.798191    0.000000
    55          1             0        5.519986    2.209137    0.000000
    56          1             0        5.148730   -0.203094    0.000000
    57          1             0        2.703132   -1.129322    0.000000
    58          1             0        3.009954    1.157125    0.000000
    59          1             0        5.243679    0.205993    0.000000
    60          1             0        5.567557   -2.388843    0.000000
    61          1             0        3.612961   -3.844422    0.000000
  ---------------------------------------------------------------------
  Rotational constants (GHZ):      0.1499564      0.1499470      0.0749758
  General basis read from cards:  (5D, 7F)
  Unrecognized atomic symbol ****
  Error termination via Lnk1e in C:\G03W\l301.exe at Sat Dec 31 13:34:55 2011.
  Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
  File lengths (MBytes):  RWF=     11 Int=      0 D2E=      0 Chk=      1 Scr=
 1
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